Gaussian 09 GINC-KIMIK2026 CBGUSER 000000681 EM64L-G09RevD.01 9-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:8,10,4,6,7,5,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:22OONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s10;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18014.inp" -scrdir="/scratch/" chk=000000681.chk nprocshared=4 mem=8GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 9 21 11 22 6 19 20 5 6 12 13 7 8 14 15 9 16 10 17 11 11 18 1.3623 0.973 1.3621 0.9726 1.459 1.0194 1.0195 1.4912 1.5354 1.0982 1.0983 1.3949 1.3949 1.0959 1.0961 1.3948 1.0873 1.3948 1.0868 1.3948 1.3949 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 11 6 6 19 5 5 5 6 6 12 4 4 7 3 3 3 4 4 14 5 5 9 5 5 10 1 1 7 8 8 11 2 2 9 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 22 19 20 20 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 7 11 11 11 18 18 9 10 10 108.3246 109.0116 109.4943 109.4819 105.8424 112.1064 109.6431 109.508 109.9477 109.9642 105.456 120.0099 119.9955 119.9946 111.5695 108.8508 108.7215 110.3485 110.3762 106.8373 120.0001 120.3429 119.6568 120.0053 120.6995 119.2951 119.4564 120.5427 120.0009 119.9953 119.2392 120.7655 120.5568 119.4396 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 21 21 22 22 19 19 19 20 20 20 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 5 5 16 16 5 5 17 17 1 1 7 7 8 8 18 18 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 11 11 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 11 9 10 4 14 15 4 14 15 7 8 7 8 7 8 3 14 15 3 14 15 3 14 15 9 16 9 16 10 17 10 17 1 11 1 11 11 18 11 18 2 10 2 10 2 9 2 9 179.9712 0.0333 -179.9947 0.0165 57.8668 179.8772 -64.0906 -57.7541 64.2562 -179.7115 90.0022 -89.9533 -147.5882 32.4563 -32.333 147.7115 -178.8883 59.9691 -57.8906 58.8754 -62.2672 179.8731 -56.8129 -177.9556 64.1847 -179.9586 -0.0715 -0.0032 179.884 179.954 0.0787 -0.0015 -179.8767 -179.9389 -0.0006 0.1732 -179.8886 0.01 -179.9713 179.8869 -0.0943 -0.042 179.9467 -179.9796 0.0091 179.9751 -0.0137 -0.0439 179.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 116 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3683 LenP2D= 13047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.93D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00751 0.00911 0.01503 0.01647 0.02138 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02164 0.02190 0.02207 0.03868 0.04199 0.05397 0.05519 0.09200 0.09704 0.12821 0.13164 0.15405 0.15968 0.16000 0.16001 0.16120 0.16266 0.17232 0.21082 0.21994 0.22319 0.23352 0.24414 0.24838 0.24903 0.26263 0.27943 0.33435 0.33877 0.33999 0.34117 0.34149 0.34861 0.35137 0.35188 0.35791 0.42353 0.42505 0.44247 0.44427 0.44836 0.46546 0.47138 0.49911 0.50790 0.52794 0.53105 0.54648 RFO step: Lambda=-7.51952175D-07. 1 2 3 0.00225685 0.00000270 0.00000000 0.00000754 0.00000722 0.00000722 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.64511 1.87799 2.68064 1.86411 2.78083 1.93613 1.93608 2.87093 2.96470 2.09374 2.09318 2.68325 2.67999 2.09072 2.09044 2.65691 2.06965 2.67563 2.07107 2.68381 2.65593 2.07397 1.89569 1.95156 1.99855 1.99922 1.95234 1.95989 1.92887 1.93110 1.88691 1.88554 1.86839 2.10048 2.10781 2.07351 2.01460 1.89457 1.89371 1.89924 1.89899 1.85641 2.10516 2.11227 2.06573 2.11180 2.08780 2.08356 2.09775 2.09505 2.09038 2.08238 2.09970 2.10110 1.98740 2.19265 2.10313 3.14019 0.00276 -3.13480 0.01165 1.15042 -2.99592 -0.98542 -1.13867 0.99817 3.00868 1.53344 -1.55102 -2.64124 0.55749 -0.57487 2.62386 -3.13593 1.01291 -1.00291 1.01474 -1.11960 -3.13542 -1.00158 -3.13592 1.13145 -3.08578 0.06289 -0.00021 -3.13473 3.08607 -0.06263 0.00075 3.13523 -3.13680 0.00064 -0.00210 3.13535 -0.00171 3.13585 -3.13621 0.00135 -0.00118 3.13583 -3.13864 -0.00163 3.13858 0.00214 0.00102 -3.13542 -0.00016 -0.00016 -0.00028 0.00005 0.00001 0.00000 0.00001 0.00008 0.00002 0.00004 0.00003 -0.00004 0.00016 0.00003 0.00003 0.00010 0.00003 -0.00004 0.00000 0.00000 0.00017 0.00006 -0.00003 0.00010 0.00004 0.00005 -0.00003 0.00009 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00007 -0.00006 0.00005 0.00000 0.00001 -0.00003 -0.00004 0.00000 0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00014 0.00010 0.00004 0.00010 0.00000 -0.00010 0.00018 -0.00006 -0.00013 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 -0.00034 -0.00046 -0.00017 -0.00054 -0.00007 -0.00006 0.00018 0.00044 -0.00004 0.00003 0.00014 0.00001 0.00001 0.00000 0.00011 -0.00002 0.00017 -0.00002 -0.00005 0.00045 0.00005 0.00059 0.00002 0.00090 0.00093 0.00033 0.00037 -0.00009 0.00012 0.00001 -0.00001 -0.00045 -0.00010 0.00011 0.00002 0.00035 0.00020 0.00025 -0.00033 -0.00031 -0.00021 0.00023 -0.00046 0.00022 -0.00026 0.00024 0.00002 -0.00009 0.00020 -0.00011 0.00028 -0.00042 0.00014 0.00096 -0.00080 -0.00017 -0.00005 0.00001 0.00029 0.00029 0.00139 0.00136 0.00136 -0.00112 -0.00115 -0.00115 -0.00050 -0.00110 -0.00030 -0.00090 -0.00083 -0.00143 0.00004 -0.00021 0.00038 -0.00010 -0.00035 0.00024 0.00043 0.00018 0.00077 -0.00065 -0.00080 -0.00006 -0.00021 0.00064 0.00081 0.00005 0.00023 0.00004 -0.00002 0.00019 0.00013 0.00003 0.00004 -0.00014 -0.00014 0.00005 0.00005 0.00011 0.00011 -0.00011 -0.00011 -0.00011 -0.00012 -0.00003 -0.00007 -0.00032 0.00020 -0.00007 -0.00014 -0.00012 -0.00001 -0.00016 0.00013 0.00005 -0.00023 0.00027 0.00008 0.00010 0.00011 0.00009 -0.00025 -0.00001 -0.00007 -0.00002 0.00012 -0.00029 0.00055 0.00038 0.00041 0.00040 0.00011 0.00000 -0.00010 -0.00009 -0.00016 0.00024 -0.00001 0.00027 -0.00027 0.00000 0.00016 0.00022 -0.00018 -0.00017 -0.00004 0.00012 0.00012 -0.00024 0.00005 -0.00003 -0.00002 -0.00044 0.00025 0.00018 0.00028 0.00034 -0.00063 0.00008 0.00029 -0.00037 -0.00004 -0.00007 0.00069 0.00071 0.00079 0.00068 0.00084 -0.00059 -0.00070 -0.00054 -0.00288 -0.00271 -0.00292 -0.00275 -0.00268 -0.00252 -0.00007 -0.00014 0.00009 -0.00008 -0.00015 0.00008 -0.00023 -0.00031 -0.00007 0.00015 -0.00001 0.00000 -0.00016 -0.00015 0.00005 0.00001 0.00021 -0.00007 -0.00004 0.00008 0.00012 0.00003 0.00003 -0.00018 -0.00017 0.00012 0.00010 0.00009 0.00007 -0.00009 -0.00007 -0.00009 -0.00007 -0.00046 -0.00041 -0.00078 0.00003 -0.00061 -0.00021 -0.00018 0.00016 0.00028 0.00009 0.00009 -0.00009 0.00028 0.00009 0.00010 0.00022 0.00007 -0.00007 -0.00002 -0.00012 0.00043 0.00018 0.00030 0.00056 0.00131 0.00137 0.00078 0.00049 -0.00008 0.00002 -0.00008 -0.00017 -0.00021 -0.00011 0.00038 -0.00025 0.00035 0.00037 0.00048 -0.00051 -0.00048 -0.00024 0.00036 -0.00034 -0.00002 -0.00021 0.00021 0.00000 -0.00053 0.00045 0.00007 0.00056 -0.00007 -0.00049 0.00104 -0.00050 -0.00054 -0.00009 -0.00006 0.00098 0.00100 0.00217 0.00203 0.00219 -0.00170 -0.00184 -0.00168 -0.00338 -0.00381 -0.00322 -0.00365 -0.00352 -0.00395 -0.00003 -0.00036 0.00047 -0.00018 -0.00051 0.00032 0.00020 -0.00013 0.00069 -0.00050 -0.00081 -0.00006 -0.00037 0.00049 0.00087 0.00006 0.00044 -0.00003 -0.00006 0.00027 0.00024 0.00006 0.00007 -0.00032 -0.00031 0.00017 0.00015 0.00020 0.00018 -0.00019 -0.00018 -0.00020 -0.00019 2.64465 1.87758 2.67986 1.86413 2.78021 1.93592 1.93589 2.87109 2.96498 2.09383 2.09327 2.68316 2.68028 2.09081 2.09054 2.65713 2.06971 2.67555 2.07104 2.68370 2.65636 2.07415 1.89599 1.95213 1.99986 2.00059 1.95312 1.96038 1.92879 1.93112 1.88683 1.88537 1.86818 2.10037 2.10819 2.07327 2.01495 1.89493 1.89419 1.89873 1.89850 1.85616 2.10552 2.11193 2.06572 2.11159 2.08801 2.08356 2.09722 2.09550 2.09046 2.08294 2.09963 2.10061 1.98844 2.19214 2.10259 3.14011 0.00270 -3.13381 0.01265 1.15259 -2.99389 -0.98323 -1.14037 0.99633 3.00700 1.53006 -1.55483 -2.64446 0.55384 -0.57839 2.61991 -3.13596 1.01255 -1.00244 1.01456 -1.12011 -3.13510 -1.00138 -3.13605 1.13214 -3.08628 0.06207 -0.00027 -3.13510 3.08656 -0.06176 0.00081 3.13567 -3.13683 0.00058 -0.00183 3.13559 -0.00166 3.13592 -3.13654 0.00104 -0.00102 3.13598 -3.13844 -0.00144 3.13839 0.00197 0.00081 -3.13561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000060 0.006559 0.002257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071477e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 9 21 11 22 6 19 20 5 6 12 13 7 8 14 15 9 16 10 17 11 11 18 1.3997 0.9938 1.4185 0.9864 1.4715 1.0246 1.0245 1.5192 1.5689 1.108 1.1077 1.4199 1.4182 1.1064 1.1062 1.406 1.0952 1.4159 1.096 1.4202 1.4055 1.0975 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 11 6 6 19 5 5 5 6 6 12 4 4 7 3 3 3 4 4 14 5 5 9 5 5 10 1 1 7 8 8 11 2 2 9 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 22 19 20 20 6 12 13 12 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 7 11 11 11 18 18 9 10 10 108.6148 111.8164 114.5083 114.5467 111.8609 112.2934 110.5164 110.6436 108.112 108.0334 107.0507 120.3488 120.7684 118.8036 115.4282 108.5507 108.5017 108.8187 108.8038 106.3642 120.617 121.0241 118.3578 120.9973 119.6222 119.3793 120.1923 120.0373 119.77 119.3116 120.304 120.384 113.8695 125.6294 120.5005 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 21 21 22 22 19 19 19 20 20 20 6 6 12 12 13 13 5 5 5 12 12 12 13 13 13 4 4 8 8 4 4 7 7 5 5 16 16 5 5 17 17 1 1 7 7 8 8 18 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 11 11 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 11 9 10 4 14 15 4 14 15 7 8 7 8 7 8 3 14 15 3 14 15 3 14 15 9 16 9 16 10 17 10 17 1 11 1 11 11 18 11 18 2 10 2 10 2 9 2 179.9198 0.158 -179.6106 0.6676 65.9142 -171.6538 -56.4604 -65.2409 57.1911 172.3845 87.8596 -88.8667 -151.332 31.9418 -32.9376 150.3362 -179.6757 58.0353 -57.4625 58.1404 -64.1486 -179.6464 -57.3861 -179.6751 64.8271 -176.802 3.6033 -0.0121 -179.6068 176.8189 -3.5885 0.0429 179.6355 -179.7255 0.0369 -0.1202 179.6422 -0.0983 179.6712 -179.6918 0.0776 -0.0679 179.6696 -179.8307 -0.0931 179.8276 0.1228 0.0583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,10,4,6,7,5,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:22OONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s10;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779634 0.000000 6.867402 7.807477 0.000000 4.881175 5.643045 2.476577 0.000000 3.655483 4.151814 3.798842 1.491237 0.000000 5.576800 6.380952 1.459040 1.535411 2.510897 0.000000 2.381256 3.663815 4.608270 2.500095 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13223 0.85949 0.94673 0.88510 1.03753 1.14246 1.30550 0.22073 0.38090 0.51215 1.13217 0.85960 0.93792 0.88196 1.07839 1.10365 1.31846 0.30989 0.30941 0.52214 1.15941 0.83099 0.84984 0.75591 0.98733 0.94868 1.12546 0.27114 0.12360 0.43133 1.17424 0.81409 0.72580 0.66707 0.88093 0.93136 0.88739 0.13954 0.21944 0.14433 1.17433 0.81398 0.75637 0.34807 0.91170 0.92092 0.78304 -0.17827 -0.31998 0.18517 1.17432 0.81426 0.73553 0.59804 0.79171 0.95910 0.89097 0.07528 0.31021 0.09874 1.17428 0.81402 0.74611 0.54391 0.90369 0.94681 0.80800 0.14707 0.20395 0.25545 1.17432 0.81405 0.74798 0.53043 0.91468 0.93315 0.79671 0.14484 0.14389 0.25203 1.17431 0.81396 0.77368 0.25684 0.91933 0.82071 0.84926 -0.00080 0.00569 0.19369 1.17429 0.81409 0.74529 0.51878 0.92969 0.91101 0.81604 0.11420 0.09285 0.27509 1.17426 0.81401 0.76708 0.27335 0.77198 0.96604 0.86620 0.01772 0.00164 0.20662 0.51773 0.27744 0.51763 0.27660 0.51969 0.25100 0.51939 0.24727 0.51516 0.22290 0.52050 0.24117 0.51900 0.26527 0.51188 0.23647 0.51204 0.23767 0.48618 0.13641 0.48709 0.14148 -1.4117 -2.7293 -1.1813 3.2920 -63.4469 -60.3643 -69.6789 5.8860 -10.7809 -1.5568 1.0498 4.1324 -5.1822 5.8860 -10.7809 -1.5568 -97.8441 -20.0144 0.3760 -10.3419 -21.4066 -39.4197 -12.2462 1.9922 1.9937 -1.0642 -2429.1476 -490.4990 -149.2758 -5.3840 -240.4621 46.1019 -3.6960 0.2850 0.5815 -366.1161 -443.1936 -111.2187 -22.3175 -14.8247 -5.3950 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,10,4,6,7,5,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:22OONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s10;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.696241 0.000000 6.988613 7.937104 0.000000 4.981713 5.764717 2.570861 0.000000 3.733625 4.247459 3.897462 1.519232 0.000000 5.656987 6.477667 1.471549 1.568853 2.564699 0.000000 2.432170 3.686064 4.710608 2.550315 1.419915 3.390400 0.000000 4.219179 3.775716 4.727148 2.554163 1.418192 3.403961 2.442923 0.000000 1.399734 2.379012 6.004824 3.844658 2.454876 4.609448 1.405978 2.819461 0.000000 3.728574 2.512043 6.028998 3.859259 2.466619 4.630830 2.831659 1.415882 2.453261 0.000000 2.442626 1.418534 6.564598 4.352391 2.834319 5.117048 2.444723 2.434839 1.420213 1.405458 0.000000 5.824931 6.278156 2.806329 1.107958 2.171522 2.183945 3.420528 2.710826 4.598788 4.108450 4.867642 0.000000 5.024660 6.237357 2.799396 1.107664 2.172910 2.182691 2.710349 3.420378 4.096716 4.610282 4.869787 1.781626 0.000000 5.936527 6.324771 2.103667 2.192062 2.788239 1.106362 3.778347 3.169355 4.785739 4.330376 5.009321 2.529345 3.091709 0.000000 5.149567 6.274777 2.102927 2.191757 2.783479 1.106212 3.146349 3.784447 4.299474 4.798357 5.002160 3.092437 2.532371 1.771264 0.000000 2.641594 4.532779 4.615097 2.777967 2.195139 3.485990 1.095209 3.445924 2.153841 3.926544 3.427652 3.767868 2.532386 4.130668 3.047497 0.000000 5.315112 4.677026 4.620959 2.760604 2.179197 3.487110 3.437656 1.095961 3.915407 2.174487 3.425308 2.506911 3.745404 3.062098 4.127764 4.357804 0.000000 4.617019 2.794537 6.793658 4.738269 3.459703 5.442449 3.929146 2.185727 3.449732 1.097496 2.177192 4.815078 5.562912 4.981116 5.695434 5.024005 2.507343 0.000000 7.099124 8.352025 1.024555 2.899033 4.280698 2.113297 4.888459 5.312060 6.248396 6.597298 6.987280 3.236306 2.718423 2.993340 2.437332 4.570074 5.324314 7.446163 0.000000 7.665013 8.388190 1.024528 2.894662 4.281303 2.113710 5.298532 4.909445 6.577756 6.278638 6.991802 2.720450 3.219448 2.442964 2.993568 5.321390 4.581093 6.937618 1.697374 0.000000 0.993789 2.142734 7.824074 5.771360 4.412925 6.443690 3.244805 4.630719 1.958297 3.844918 2.444849 6.547905 5.907194 6.605334 5.965228 3.603978 5.707327 4.555614 7.999835 8.468042 0.000000 3.681026 0.986443 8.419380 6.266326 4.761696 6.962959 4.437388 4.011794 3.236184 2.613730 2.006330 6.654123 6.846495 6.678719 6.859684 5.367496 4.748887 2.483370 8.919382 8.787029 3.103200 0.000000 2.5248432 0.5295329 0.4608543 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3677 LenP2D= 12935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.63D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.726378894190 -515.785457663622 -0.059078769431 -515.944188941137 -0.158731277516 -515.956587039936 -0.012398098798 -515.964746494023 -0.008159454087 -515.965775710561 -0.001029216538 -515.965794473604 -0.000018763043 -515.965799614354 -0.000005140751 -515.965777913578 0.000021700776 -515.965777930254 -0.000000016676 -515.965778080192 -0.000000149938 -515.965778124135 -0.000000043943 -515.965778127660 -0.000000003525 -515.965778127710 -0.000000000049 -515.965778127718 -0.000000000009 -515.965778127727 -0.000000000009 -515.965778128 16 5.142985122678e+02 -2.392480843013e+03 7.685620327470e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 1073741824 MDV= 1035138344 LenX= 1035138344 LenY= 1035120479 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.55390331e-01 -1.07378319e+00 -4.64775150e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005941773 0.026204194 -0.000293603 -0.036470859 0.018853456 0.005578353 0.011427051 0.000905039 0.001527580 -0.003724487 0.000307301 -0.003737555 0.007567890 0.000501449 -0.007370575 -0.000031426 0.000345972 0.000127487 -0.001004707 0.004658794 0.000947457 -0.000737195 -0.011550156 0.001721070 0.009713031 -0.001226220 -0.000788422 0.006887275 -0.004088819 -0.000179817 0.025800195 -0.021113960 -0.003706690 0.004616410 -0.006054703 -0.000993248 0.003732965 0.006734126 -0.001173521 -0.001948930 -0.004948508 0.003397073 -0.003148875 0.004391689 0.003084926 -0.000474663 0.005455059 -0.000888106 0.004538763 -0.004073109 -0.001366092 -0.005267314 -0.006823817 0.001169397 0.004771607 0.012078647 -0.001555846 0.007514092 -0.010594314 -0.001154194 -0.018803558 0.000451561 0.003442838 -0.009015492 -0.010413679 0.002211488 0.036470859 0.009048516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.979618929737 -515.979657865616 -0.000038935879 -515.979655837870 0.000002027746 -515.979659960210 -0.000004122340 -515.979659987767 -0.000000027557 -515.979660030984 -0.000000043217 -515.979660031538 -0.000000000554 -515.979660031628 -0.000000000090 -515.979660031633 -0.000000000005 -515.979660031638 -0.000000000005 -515.979660032 10 5.134716757732e+02 -2.371445483435e+03 7.586998952484e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 1073741824 MDV= 1035138344 LenX= 1035138344 LenY= 1035120479 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806385 -18.783718 -13.969010 -9.967482 -9.963020 -9.916516 -9.913104 -9.910219 -9.901443 -9.899467 -9.892854 -0.985487 -0.956726 -0.795785 -0.775722 -0.700680 -0.675442 -0.636641 -0.578061 -0.555239 -0.537864 -0.501002 -0.469827 -0.449627 -0.426840 -0.411123 -0.393192 -0.389244 -0.373924 -0.363284 -0.345975 -0.336733 -0.323968 -0.311117 -0.308778 -0.296190 -0.290217 -0.277413 -0.212458 -0.185828 -0.168988 -0.032712 -0.020565 0.011583 0.063151 0.070570 0.093474 0.103197 0.116338 0.126072 0.128381 0.142212 0.157009 0.163819 0.166502 0.179853 0.183891 0.198754 0.207342 0.210965 0.234180 0.245659 0.261797 0.280435 0.291935 0.308777 0.318412 0.325935 0.332408 0.346892 0.353664 0.369150 0.379229 0.387094 0.398049 0.407137 0.411984 0.416725 0.426338 0.446443 0.478987 0.486812 0.497672 0.511597 0.521077 0.541044 0.560096 0.592668 0.618539 0.626701 0.646575 0.674125 0.686874 0.701451 0.746462 0.762548 0.766468 0.786026 0.858220 0.875826 0.894074 0.933008 0.951226 0.961127 0.970431 0.976843 0.995684 1.020160 1.074888 1.096240 1.102230 1.116453 1.135328 1.165999 1.179100 1.277629 1.319925 1.411249 1.474964 1.698392 1.749262 22.277424 22.516991 22.568852 22.586267 22.639168 22.672928 22.699557 22.781823 31.467113 41.502432 41.531390 29.117478 29.117010 22.049985 15.956001 15.955727 15.960158 15.955060 15.956165 15.955288 15.953994 15.956564 2.504302 2.674799 1.747680 1.593908 1.637823 1.714802 1.688323 1.591681 1.565086 1.575711 1.584395 1.643903 1.162202 1.506026 1.329567 1.261278 1.399347 1.367526 1.384589 1.550769 1.451710 1.732005 1.793967 1.913084 1.855691 1.246045 1.408299 1.440180 1.794640 1.683071 1.502226 1.700943 1.569722 1.247458 1.597522 1.452759 1.743478 1.243148 1.188859 1.166248 1.661759 1.445694 1.598406 1.712306 1.360217 1.346498 1.535820 1.888776 1.396398 1.318537 1.196412 1.191455 1.371863 1.128955 1.579594 1.439566 1.362967 1.434822 1.418446 1.822653 2.233386 2.269442 2.107444 1.943204 1.588673 1.906847 1.751858 2.161499 2.289046 2.178355 2.087801 1.764791 1.971263 1.992034 1.991717 2.577475 2.129741 2.327640 3.338882 2.332226 2.419319 2.378398 2.419575 2.342179 2.505940 2.326114 2.345101 3.129890 3.080531 2.991592 2.813697 3.291246 2.869595 2.878803 2.790234 2.915081 2.878030 2.990123 2.547786 2.700757 2.821408 2.830283 2.592626 2.671599 3.006506 2.763072 2.964590 2.949497 4.989493 5.105537 57.408733 57.412869 57.405786 57.403711 57.396194 57.383389 57.397538 57.383511 80.073356 105.845966 105.844999 5.134716757732D+02 PT582.800S Sun Apr 9 20:52:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C H H H H H H H H H H H -0.422819 -0.453582 -0.483678 -0.584188 0.604689 -0.448152 -0.543298 -0.452087 0.193322 -0.391329 0.141096 0.204836 0.205771 0.229312 0.233341 0.261935 0.238331 0.215724 0.251652 0.250285 0.377412 0.371428 0.00000 -9.91652 -9.91310 -9.91022 -9.90144 -9.89947 -9.89285 -0.98549 -0.95673 -0.79579 -0.77572 -0.70068 -0.67544 -0.63664 -0.57806 -0.55524 -0.53786 -0.50100 -0.46983 -0.44963 -0.42684 -0.41112 -0.39319 -0.38924 -0.37392 -0.36328 -0.34598 -0.33673 -0.32397 -0.31112 -0.30878 -0.29619 -0.29022 -0.27741 -0.21246 -0.18583 -0.16899 -0.03271 -0.02057 0.01158 0.06315 0.07057 0.09347 0.10320 0.11634 0.12607 0.12838 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85945 0.94779 0.90027 1.03106 1.12738 1.29801 0.23972 0.39002 0.51455 1.13226 0.85954 0.93959 0.90136 1.03620 1.11492 1.31384 0.31125 0.35022 0.53070 1.15929 0.83123 0.83400 0.73759 0.94464 0.94693 1.18961 0.23138 0.13808 0.52881 1.17430 0.81413 0.72415 0.68276 0.86125 0.92590 0.88020 0.11840 0.22764 0.14397 1.17440 0.81404 0.75542 0.38790 0.89696 0.90725 0.77509 -0.15779 -0.30248 0.18610 1.17438 0.81430 0.73381 0.60718 0.77886 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8071 -2.7944 -0.8352 3.0262 -56.1973 -60.6523 -70.7213 7.1571 -10.5764 -1.8047 6.3263 1.8713 -8.1977 7.1571 -10.5764 -1.8047 -68.1304 -17.5333 2.3294 -6.0197 -22.9949 -29.3871 -14.6783 2.1622 2.7480 0.0679 -2199.2731 -498.2727 -164.6682 29.7112 -222.1710 47.4797 -6.7449 6.3741 -3.2764 -374.1456 -471.6944 -114.6587 -27.1783 -13.4067 -5.2629 0 -515.97966 4.074E-9 1.091E-4 4.7034767,1.3912914,-6.0947681,5.3211657,-7.8633109,-1.341769 C01 [X(C8H11N1O2)] -0.3175241 -1.0994161 -0.3286043 @ 0.000023298 -0.000097868 0.000008277 0.000331790 -0.000104037 -0.000103504 -0.000065780 -0.000018847 -0.000035663 -0.000024749 0.000041317 0.000084882 0.000033605 0.000153094 -0.000034987 0.000146496 0.000043979 -0.000032495 0.000064774 -0.000047909 -0.000000452 -0.000134030 -0.000175465 -0.000026205 -0.000180169 -0.000015867 0.000054538 0.000275010 0.000015254 -0.000076275 -0.000531069 0.000246034 0.000111862 0.000015272 -0.000034838 -0.000004112 0.000011880 0.000016075 -0.000033285 -0.000031538 -0.000025976 0.000007824 -0.000045608 0.000007184 0.000018358 0.000018375 0.000031891 0.000018523 -0.000002527 -0.000003098 0.000008996 -0.000066892 -0.000037856 0.000004491 0.000032070 -0.000001092 0.000027315 0.000039893 -0.000001016 0.000013620 0.000154393 0.000032694 -0.000034706 -0.000064495 -0.000023654 0.000022997 142.09109999999998 AuxInfo=1/0/N:8,10,4,6,7,5,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:22OONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s10;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000000681 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:8,10,4,6,7,5,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:22OONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s10;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6769.inp" -scrdir="/scratch/" chk=000000681-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000534 0.000111 0.091622 0.036663 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.316221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.2942336312 132 308 132 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,10,4,6,7,5,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:22OONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s10;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.696241 0.000000 6.988614 7.937105 0.000000 4.981713 5.764717 2.570862 0.000000 3.733625 4.247459 3.897462 1.519232 0.000000 5.656987 6.477667 1.471550 1.568853 2.564699 0.000000 2.432170 3.686064 4.710609 2.550316 1.419915 3.390399 0.000000 4.219179 3.775717 4.727148 2.554163 1.418191 3.403961 2.442923 0.000000 1.399734 2.379012 6.004825 3.844658 2.454876 4.609448 1.405978 2.819461 0.000000 3.728574 2.512044 6.028998 3.859258 2.466618 4.630830 2.831659 1.415881 2.453261 0.000000 2.442626 1.418534 6.564598 4.352390 2.834319 5.117047 2.444722 2.434839 1.420213 1.405458 0.000000 5.824931 6.278156 2.806329 1.107958 2.171522 2.183945 3.420528 2.710826 4.598788 4.108450 4.867642 0.000000 5.024660 6.237357 2.799396 1.107664 2.172911 2.182691 2.710349 3.420377 4.096716 4.610281 4.869787 1.781626 0.000000 5.936527 6.324771 2.103667 2.192062 2.788239 1.106363 3.778348 3.169355 4.785740 4.330375 5.009320 2.529345 3.091709 0.000000 5.149567 6.274777 2.102927 2.191758 2.783480 1.106211 3.146349 3.784447 4.299475 4.798357 5.002160 3.092437 2.532371 1.771264 0.000000 2.641593 4.532779 4.615098 2.777968 2.195139 3.485990 1.095209 3.445925 2.153841 3.926544 3.427651 3.767869 2.532387 4.130668 3.047497 0.000000 5.315112 4.677027 4.620959 2.760605 2.179197 3.487111 3.437656 1.095962 3.915407 2.174487 3.425308 2.506911 3.745404 3.062098 4.127765 4.357805 0.000000 4.617019 2.794537 6.793659 4.738269 3.459703 5.442450 3.929146 2.185727 3.449731 1.097497 2.177192 4.815078 5.562912 4.981116 5.695434 5.024005 2.507343 0.000000 7.099124 8.352025 1.024556 2.899034 4.280698 2.113297 4.888459 5.312061 6.248397 6.597298 6.987280 3.236306 2.718423 2.993340 2.437332 4.570074 5.324315 7.446164 0.000000 7.665014 8.388191 1.024527 2.894663 4.281303 2.113710 5.298533 4.909445 6.577757 6.278638 6.991802 2.720451 3.219448 2.442964 2.993568 5.321391 4.581094 6.937619 1.697375 0.000000 0.993790 2.142733 7.824074 5.771359 4.412925 6.443689 3.244804 4.630719 1.958296 3.844917 2.444849 6.547904 5.907194 6.605334 5.965228 3.603977 5.707327 4.555613 7.999835 8.468042 0.000000 3.681026 0.986443 8.419380 6.266326 4.761695 6.962959 4.437388 4.011794 3.236183 2.613731 2.006330 6.654122 6.846494 6.678719 6.859684 5.367496 4.748887 2.483369 8.919383 8.787030 3.103200 0.000000 C8H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,10,4,6,7,5,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3/rA:22OONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s1s7;s8;s2s9s10;s4;s4;s6;s6;s7;s8;s10;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5248430 0.5295329 0.4608543 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19965 LenC2= 3677 LenP2D= 12935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.63D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.758130875880 -515.806670565605 -0.048539689726 -515.957291977742 -0.150621412137 -515.970577439897 -0.013285462155 -515.978518655795 -0.007941215898 -515.979623968190 -0.001105312395 -515.979652136862 -0.000028168672 -515.979657203829 -0.000005066967 -515.979665456950 -0.000008253122 -515.979665428289 0.000000028661 -515.979665625418 -0.000000197129 -515.979665662724 -0.000000037307 -515.979665667074 -0.000000004350 -515.979665667129 -0.000000000054 -515.979665667140 -0.000000000012 -515.979665667151 -0.000000000011 -515.979665667 16 5.134716571031e+02 -2.371445397726e+03 7.586998413245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780745. IVT= 73462 IEndB= 73462 NGot= 2818572288 MDV= 2779967796 LenX= 2779967796 LenY= 2779949931 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713839. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 2.71D+02 8.47D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 7.07D+01 1.81D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 2.56D-01 5.44D-02. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 9.46D-05 1.01D-03. 37 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 9.81D-09 1.69D-05. 4 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 1.02D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 5.66D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.056 0.137 104.170 -9.454 1.755 56.637 251.086 10.780 216.218 -26.574 4.279 86.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT523S 2017-04-13T03:36:19.000+02:00 -18.80639 -18.78372 -13.96901 -9.96748 -9.96302 -9.91652 -9.91310 -9.91022 -9.90144 -9.89947 -9.89285 -0.98549 -0.95673 -0.79578 -0.77572 -0.70068 -0.67544 -0.63664 -0.57806 -0.55524 -0.53786 -0.50100 -0.46983 -0.44963 -0.42684 -0.41112 -0.39319 -0.38924 -0.37392 -0.36328 -0.34598 -0.33673 -0.32397 -0.31112 -0.30878 -0.29619 -0.29022 -0.27741 -0.21246 -0.18583 -0.16899 -0.03271 -0.02056 0.01158 0.06315 0.07057 0.09347 0.10320 0.11634 0.12607 0.12838 0.14221 0.15701 0.16382 0.16650 0.17985 0.18389 0.19875 0.20734 0.21096 0.23418 0.24566 0.26179 0.28043 0.29193 0.30877 0.31841 0.32593 0.33241 0.34689 0.35366 0.36915 0.37923 0.38710 0.39804 0.40712 0.41199 0.41672 0.42634 0.44644 0.47898 0.48681 0.49766 0.51159 0.52107 0.54103 0.56010 0.59267 0.61854 0.62670 0.64659 0.67413 0.68687 0.70145 0.74646 0.76255 0.76647 0.78602 0.85822 0.87582 0.89407 0.93301 0.95123 0.96113 0.97043 0.97684 0.99568 1.02017 1.07488 1.09624 1.10223 1.11646 1.13534 1.16600 1.17910 1.27763 1.31992 1.41125 1.47496 1.69838 1.74926 22.27742 22.51699 22.56885 22.58627 22.63917 22.67293 22.69956 22.78182 31.46711 41.50243 41.53139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C H H H H H H H H H H H -0.440554 -0.489887 -0.541561 -0.552710 0.563125 -0.406360 -0.517650 -0.423444 0.185125 -0.333067 0.128803 0.196921 0.199942 0.220932 0.225152 0.255155 0.231177 0.217685 0.264473 0.262849 0.382765 0.371130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.057789 -0.118757 -0.014239 -0.155848 0.563125 0.039724 -0.262495 -0.192267 0.185125 -0.115382 0.128803 0.00000 3.13684339e-01 -1.09980304e+00 3.31128769e-01 1.46056263e+02 1.37345824e-01 1.04170268e+02 -9.45424539e+00 1.75523062e+00 5.66374509e+01 -18.8566 -0.0008 -0.0003 -0.0003 9.9314 11.2387 22.3429 76.1712 90.1821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8683 76.1504 90.1127 176.3759 235.0567 254.9910 267.4100 278.1593 298.2192 307.4708 370.9854 435.8081 448.5574 494.4770 529.9818 568.4753 588.6264 622.1586 711.5944 740.3215 760.9661 766.1582 789.1761 874.0284 908.8313 927.7995 952.3285 986.6979 1064.7901 1091.9990 1094.7671 1143.5371 1151.2480 1181.0502 1238.3402 1263.2228 1267.0745 1280.2138 1317.5328 1328.9074 1343.4951 1404.9974 1460.2598 1466.0330 1476.3895 1502.5726 1609.3898 1630.7923 1644.2679 2976.4706 2995.5782 3028.1800 3061.7534 3116.4417 3142.2532 3151.6991 3458.8199 3523.5111 3584.8806 3625.3349 3.0009 5.2011 1.9437 5.5053 1.8363 1.7644 1.2469 3.5240 2.6192 3.1951 5.5280 3.0889 3.7960 1.1075 3.4348 4.9284 1.7312 4.3855 4.0090 4.3900 2.0238 1.7189 1.4668 1.5280 1.3468 1.9943 1.7184 5.1283 1.9511 1.3076 4.1284 1.1993 1.7966 1.3989 1.8489 1.4704 1.5586 2.1605 1.4990 1.1683 1.2173 5.4883 1.1133 2.8946 1.1091 3.3593 7.0201 6.5641 1.0947 1.0590 1.0603 1.1019 1.1065 1.0876 1.0957 1.0926 1.0445 1.0648 1.0977 1.0666 0.0007 0.0178 0.0093 0.1009 0.0598 0.0676 0.0525 0.1606 0.1372 0.1780 0.4483 0.3457 0.4500 0.1595 0.5684 0.9384 0.3534 1.0002 1.1961 1.4176 0.6905 0.5945 0.5382 0.6877 0.6554 1.0115 0.9182 2.9417 1.3033 0.9187 2.9153 0.9240 1.4030 1.1496 1.6705 1.3824 1.4743 2.0862 1.5331 1.2156 1.2945 6.3832 1.3986 3.6655 1.4243 4.4686 10.7132 10.2855 1.7438 5.5278 5.6057 5.9533 6.1116 6.2234 6.3744 6.3944 7.3625 7.7890 8.3116 8.2593 1.5179 2.8975 2.4208 0.9494 91.7148 87.2104 59.8387 0.3945 9.5769 7.1971 0.7035 12.3068 12.6640 129.9839 19.0879 24.7448 350.1820 24.6668 1.6594 5.3668 13.9295 19.0561 37.5809 10.6034 2.3653 15.1923 14.8277 57.4863 131.9031 31.1854 40.7589 11.5345 83.0528 70.1509 61.2401 51.2531 34.5837 68.5731 31.9166 0.7453 9.3939 4.6242 2.3380 5.4579 10.8048 132.6774 41.6292 1.5983 35.9483 29.0447 55.5980 3.6871 47.3083 16.1030 18.7095 1.7170 1.7828 78.6084 0.4068 53.6223 8 8 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